GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF34_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498412
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
Calculation type: Single point
Method: DFT ( pbeh-3c )
Calculation type: Single point
Method: DFT ( pbeh-3c )
Calculation type: Single point
Method: DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F2 1.391457
B1 F4 1.375734
B1 O5 1.501221
B1 F3 1.411867
O5 H7 1.148159
O5 H23 0.964703
H6 O13 0.988940
H7 O11 1.240105
H8 O19 0.961540
H9 O17 0.962915
H10 O21 0.961278
O11 H12 0.963154
O11 H15 1.004904
O13 H14 1.032817
O13 H16 1.032230
O17 H18 0.961295
O19 H20 0.961558
O21 H22 0.963697

Total SCF energy

Value Units
Total Energy -782.04690797 Eh
Nuclear Repulsion 671.58522995 Eh
Electronic Energy -1453.63213792 Eh
One Electron Energy -2408.34532606 Eh
Two Electron Energy 954.71318814 Eh
Potential Energy -1559.37237270 Eh
Kinetic Energy 777.32546473 Eh
Virial Ratio 2.00607396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.83145 -1.03726 0.79419
y 0.86057 -0.60103 0.25954
z 5.55951 -4.66366 0.89585
μ [Debye] 3.11372

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04690797 Eh
Dispersion correction -0.00778867 Eh
Final Single Point Energy -781.98323307 Eh
Nuclear Repulsion 671.58522995 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F2 1.391299
B1 F4 1.375544
B1 O5 1.501576
B1 F3 1.411411
O5 H7 1.147764
O5 H23 0.964323
H6 O13 0.988874
H7 O11 1.240682
H8 O19 0.961100
H9 O17 0.963365
H10 O21 0.961393
O11 H12 0.963301
O11 H15 1.004888
O13 H14 1.032751
O13 H16 1.032464
O17 H18 0.962119
O19 H20 0.961044
O21 H22 0.963692

Total SCF energy

Value Units
Total Energy -782.04697518 Eh
Nuclear Repulsion 671.71918439 Eh
Electronic Energy -1453.76615958 Eh
One Electron Energy -2408.60850129 Eh
Two Electron Energy 954.84234172 Eh
Potential Energy -1559.37375002 Eh
Kinetic Energy 777.32677483 Eh
Virial Ratio 2.00607235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.85039 -1.04733 0.80306
y 0.85558 -0.59917 0.25641
z 5.55954 -4.66105 0.89849
μ [Debye] 3.13160

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04697518 Eh
Dispersion correction -0.00779136 Eh
Final Single Point Energy -781.98323333 Eh
Nuclear Repulsion 671.71918439 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F2 1.391299
B1 F4 1.375544
B1 O5 1.501576
B1 F3 1.411411
O5 H7 1.147764
O5 H23 0.964323
H6 O13 0.988874
H7 O11 1.240682
H8 O19 0.961100
H9 O17 0.963365
H10 O21 0.961393
O11 H12 0.963301
O11 H15 1.004888
O13 H14 1.032751
O13 H16 1.032464
O17 H18 0.962119
O19 H20 0.961044
O21 H22 0.963692

Total SCF energy

Value Units
Total Energy -782.04697551 Eh
Nuclear Repulsion 671.71918439 Eh
Electronic Energy -1453.76615990 Eh
One Electron Energy -2408.60849404 Eh
Two Electron Energy 954.84233414 Eh
Potential Energy -1559.37378601 Eh
Kinetic Energy 777.32681050 Eh
Virial Ratio 2.00607230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.85039 -1.04739 0.80300
y 0.85558 -0.59921 0.25637
z 5.55954 -4.66105 0.89849
μ [Debye] 3.13149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04697551 Eh
Dispersion correction -0.00779136 Eh
Final Single Point Energy -781.98323366 Eh
Nuclear Repulsion 671.71918439 Eh

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